2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid

C30H28Cl2N2O7S — CID 163683622

About 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid

2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 163683622) has the molecular formula C30H28Cl2N2O7S and a molecular weight of 631.53 g/mol. Its IUPAC name is 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 163683622
• Molecular Formula: C30H28Cl2N2O7S
• Molecular Weight: 631.53 g/mol
• Exact Mass: 630.10
• IUPAC Name: 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CC(Cc1cccc(S(C)(=O)=O)c1)(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O
• InChI: InChI=1S/C30H28Cl2N2O7S/c1-30(29(38)39,16-18-6-5-8-21(14-18)42(2,40)41)33-28(37)26-23(31)15-20-17-34(13-12-22(20)27(26)32)25(36)11-10-19-7-3-4-9-24(19)35/h3-11,14-15,35H,12-13,16-17H2,1-2H3,(H,33,37)(H,38,39)/b11-10+
• InChIKey: JMXSHPCYQASIOP-ZHACJKMWSA-N
• XLogP: 4.52
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid (CID 163683622) is 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid is CC(Cc1cccc(S(C)(=O)=O)c1)(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O.

What is the InChIKey of 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is JMXSHPCYQASIOP-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H28Cl2N2O7S/c1-30(29(38)39,16-18-6-5-8-21(14-18)42(2,40)41)33-28(37)26-23(31)15-20-17-34(13-12-22(20)27(26)32)25(36)11-10-19-7-3-4-9-24(19)35/h3-11,14-15,35H,12-13,16-17H2,1-2H3,(H,33,37)(H,38,39)/b11-10+.

What are the key properties of 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid?

2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 631.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 163683622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).